Certificate, Executive Program for Scientists and Engineers, Business Management, 2001, University of California at San Diego, San Diego, CA,

Bio

My over 30 years of experience in computational chemistry started in 1982 with my PhD research that involved molecular orbital calculations to compare computational predictions of regio- and stereo-selectivity of some Diels-Alder reactions to experimental results. My postdoctoral fellowship that started in 1987 involved in quantum mechanical computational design of some high energy/density materials to be used in rocket propellants. From 1989 on my area of interest moved from materials science to life sciences dealing with chemical informatics systems (at MDL 1989-1996), molecular modeling technology (at Accelrys 1996-2005) to computer-aided drug design (at Turquoise Consulting 2006-2011, and at Mercer University 2012-2015). Following my retirement at August 2015, I am now employed, part-time, teaching chemistry at Santa Rosa Junior College.

Professional Areas of Interest:

1. GH-Score: Development of a metric to assess the quality of pharmacophore models and hitlists following database screening/searching. The GH-score (Goodness of Hit List, also recognized as the Güner-Henry score) is now utilized routinely for external validation of pharmacophore models and screening results.

Following favorable results from a study that performed a comparative study of such metrics, GH-Score has become one of the most reliable external validations of search results.

“They found that the cumulative recall and the “Goodness of Hit List” or Güner-Henry (GH) score were among the most successful of those tested for measuring the effectiveness of similarity retrieval.”

2. First book on pharmacophores: The contributor/editor of the first book about pharmacophore modeling, entitled “Pharmacophore Perception, Development, and Use in Drug Design” published in 2000.

Quoting Lisa Balbes in her book review for The Alchemist:

“In principle, it is a simple idea, but in practice the large number of different methods, as well as the wide variety of problems to which these methodologies are applied, make this a very hard field to get started in — much of the information is not published anywhere, and there is no single complete source that includes information on all the different methods. That is, until now. If I had to describe this book in one word, it would be ‘comprehensive’.”

3. Origin of the pharmacophore concept: The origin of the concept of pharmacophores has been recently challenged and incorrectly attributed to Lemont B. Kier based on his published model for muscarinic inhibitor compounds in 1967. In a recent paper, I demonstrated that similar models were published earlier by different authors, and following a detailed scientific detective work, have identified an 1898 paper of Paul Ehrlich as the originator of the concept.